UCSF

ZINC13684500

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 16 Yes

Popular Name: DNC006352 DNC006352

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 8.78 -4.79 0 1 0 13 207.276 1 ↓
Lo Low (pH 4.5-6) 3.09 9.05 -34.32 1 1 1 14 208.284 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1729 0.50 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4073 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.71 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1729 0.50 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.71 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 4073 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.